4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide

C17H23N3O2S — CID 17231493

IUPAC4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H23N3O2S/c1-20(2)16(22)13-8-10-14(11-9-13)18-17(23)19-15(21)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,18,19,21,23)
InChIKeyHYPDOUYBDHADBL-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.78
Rot. Bonds3

About 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide

4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide (PubChem CID 17231493) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
PubChem CID17231493
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H23N3O2S/c1-20(2)16(22)13-8-10-14(11-9-13)18-17(23)19-15(21)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,18,19,21,23)
InChIKeyHYPDOUYBDHADBL-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide
CID 17230398
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
N-[(4-propoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4943225
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
(3R)-N-[4-(dimethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 81123557
3-(cyclohexanecarbonylamino)-N,N-dimethylbenzamide
CID 17231797
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide?
The IUPAC name of 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide (CID 17231493) is 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide?
The InChIKey is HYPDOUYBDHADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-20(2)16(22)13-8-10-14(11-9-13)18-17(23)19-15(21)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,18,19,21,23).
What are the key properties of 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide?
4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide has a molecular weight of 333.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide is sourced from PubChem (CID 17231493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).